T. Verstraelen
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points
Poster
Conference / event / venue
MOF2012
Edinburgh UK
Sunday, 16 September, 2012 to Wednesday, 19 September, 2012
Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials
Talk
Conference / event / venue
IAP P7/05 Platform 3 meeting
Namur, Belgium
Thursday, 10 January, 2013
Ab initio parametrised force field for the flexible Metal-Organic Framework MIL-53(Al)
p.
ISBN/ISSN:
Poster
Conference / event / venue
MOF2012
Edinburgh, United Kingdom
Sunday, 16 September, 2012 to Wednesday, 19 September, 2012
The role of Kohn-Sham response in polarizable force fields
Talk
Conference / event / venue
Current Status of Conceptual Density Functional Theory
Ghent, Belgium
Friday, 13 April, 2012
Bond Dissociation & Electronegativity Equalization
http://www.quantum.ugent.be/mediawiki/index.php?title=Toon_Verstraelen
Talk
Conference / event / venue
CQCG - Discussion day on exchange-correlation and chemical bonding
Ghent, Belgium
Monday, 8 October, 2012
ACKS2: atom-condensed Khon Sham DFT approximated to second order
O11
Talk
Conference / event / venue
DFTM2012
Ghent Univeristy, Het Pand, Ghent, Belgium
Sunday, 1 April, 2012 to Friday, 6 April, 2012
Using density functional theory for estimating force field parameters
P36
Poster
Conference / event / venue
DFTM2012
Ghent University, Het Pand, Ghent, Belgium
Sunday, 1 April, 2012 to Friday, 6 April, 2012
Introducing BSSE as an extra energy term in molecular dynamics
WP3/8
Poster
Conference / event / venue
IAP Annual Meeting
Leuven, Belgium
Monday, 21 November, 2011 to Tuesday, 22 November, 2011
Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility
p. 95-96
Poster
Conference / event / venue
ICTAC-14
Vlissingen, The Netherlands
Tuesday, 26 June, 2012 to Saturday, 30 June, 2012
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